3OAD: Renin

Design and optimization of new piperidines as renin inhibitors. Determined by X-ray diffraction at 2.17 Å resolution. Released 3 Nov 2010.

Method: X-ray diffraction
Resolution: 2.17 Å
Organism: Homo sapiens
Chains: 4
Atoms: 5,432
Mol. weight: 77.08 kDa
Ligands: LPO, NAG
Released: 3 Nov 2010

Explore 3OAD in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3OAD contains 30 α-helices and 64 β-strands across 4 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 7 helices, 13 β-strands

Element	Residues	Length	Sheet
β-strand	6	1	1
β-strand	8-15	8	2
β-strand	19-26	8	2
β-strand	31-38	8	2
β-strand	44-47	4	2
β-strand	48	1	3
α-helix	56-59	4
β-strand	64	1	3
α-helix	66-68	3
β-strand	73-83	11	2
β-strand	86-99	14	2
β-strand	102-113	12	2
α-helix	116-119	4
β-strand	126-129	4	2
α-helix	133-135	3
α-helix	137-139	3
α-helix	140-142	3
α-helix	143-148	6
β-strand	153	1	1
β-strand	157-162	6	2

Chain B: 8 helices, 18 β-strands

Element	Residues	Length	Sheet
β-strand	174-178	5	2
α-helix	183-185	3
β-strand	186-194	9	2
β-strand	202-205	4	4
β-strand	208-210	3	5
β-strand	213-216	4	5
β-strand	221-225	5	4
β-strand	232-234	3	4
α-helix	236-246	11
α-helix	248	1
β-strand	249-250	2	6
β-strand	255-258	4	6
α-helix	259-264	6
α-helix	265-267	3
β-strand	268-272	5	5
β-strand	275-279	5	5
α-helix	281-284	4
β-strand	285	1	7
β-strand	295-297	3	6
β-strand	298	1	7
β-strand	300-302	3	4
α-helix	305-306	2
β-strand	313-315	3	4
α-helix	317-320	4
β-strand	323-328	6	2
β-strand	333-339	7	2

Chain C: 6 helices, 15 β-strands

Element	Residues	Length	Sheet
β-strand	6	1	8
β-strand	8-12	5	9
β-strand	13-15	3	10
β-strand	19-21	3	10
β-strand	22-26	5	11
β-strand	31-38	8	11
β-strand	44-47	4	11
β-strand	48	1	12
α-helix	56-59	4
β-strand	64	1	12
α-helix	66-68	3
β-strand	73-83	11	11
β-strand	86-99	14	11
β-strand	102-113	12	11
α-helix	119-121	3
β-strand	126-129	4	11
α-helix	133-135	3
α-helix	137-139	3
α-helix	143-149	7
β-strand	153	1	8
β-strand	157-162	6	9

Chain D: 9 helices, 18 β-strands

Element	Residues	Length	Sheet
β-strand	174-178	5	9
α-helix	183-185	3
β-strand	186-194	9	9
β-strand	195	1	13
β-strand	202-210	9	13
β-strand	213-216	4	13
β-strand	221-225	5	13
β-strand	232-234	3	13
α-helix	236-246	11
β-strand	249-250	2	14
β-strand	255-258	4	14
α-helix	262-264	3
α-helix	266-267	2
β-strand	268-272	5	13
β-strand	276-279	4	13
α-helix	280	1
α-helix	281-284	4
β-strand	285	1	15
β-strand	295-297	3	14
β-strand	298	1	15
β-strand	300-302	3	13
α-helix	305-306	2
β-strand	313-315	3	13
α-helix	317-322	6
β-strand	323-328	6	9
β-strand	333-339	7	9
α-helix	340	1

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Renin	A, C	protein	166	Homo sapiens	P00797 (AlphaFold model)
Renin	B, D	protein	176	Homo sapiens	P00797 (AlphaFold model)

Sequence of entity 1 (A, C), FASTA

>3OAD_1 Renin (chains A, C)
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVY
HKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFM
LAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDS

Sequence of entity 2 (B, D), FASTA

>3OAD_2 Renin (chains B, D)
SLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGAS
YISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESY
SSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALARHHHHHH

Ligands and cofactors

ID	Name	Formula	Copies
LPO	(3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-[2-(2,6-dichlo…	C33 H38 Cl3 N3 O5	2
NAG	2-acetamido-2-deoxy-beta-D-glucopyranose	C8 H15 N O6	2

Primary citation

Design and optimization of new piperidines as renin inhibitors. Corminboeuf, O., Bezencon, O., Grisostomi, C. et al. Bioorg Med Chem Lett (2010) 20:6286-6290. DOI 10.1016/j.bmcl.2010.08.086 · PubMed

Other PDB entries of the same protein (UniProt P00797 (AlphaFold model), which also has an AlphaFold model), best resolution first:

3K1W 1.5 Å, New Classes of Potent and Bioavailable Human Renin Inhibitors
1HRN 1.8 Å, High resolution crystal structures of recombinant human renin in complex with…
2G24 1.9 Å, Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
2IKO 1.9 Å, Crystal Structure of Human Renin Complexed with Inhibitor
3G72 1.9 Å, Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors
3KM4 1.9 Å, Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors
3G6Z 2.0 Å, Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors
3G70 2.0 Å, Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors
3GW5 2.0 Å, Crystal structure of human renin complexed with a novel inhibitor
3OWN 2.0 Å, Potent macrocyclic renin inhibitors
4Q1N 2.09 Å, Structure-based design of 4-hydroxy-3,5-substituted piperidines as direct renin inhibitors
2G26 2.1 Å, Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring

Browse structure collections

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